N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid

C24H20F3N3O4 — CID 53385121

IUPACN,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)c1cn(C)c2ccccc12)c1ccc(Oc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19N3O2.C2HF3O2/c1-24-15-20(19-7-3-4-8-21(19)24)22(26)25(2)16-9-11-17(12-10-16)27-18-6-5-13-23-14-18;3-2(4,5)1(6)7/h3-15H,1-2H3;(H,6,7)
InChIKeyDIEFQIZCRLOCHO-UHFFFAOYSA-N
MW471.44 g/mol
LogP5.28
Rot. Bonds4

About N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid

N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53385121) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53385121
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC NameN,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)c1cn(C)c2ccccc12)c1ccc(Oc2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19N3O2.C2HF3O2/c1-24-15-20(19-7-3-4-8-21(19)24)22(26)25(2)16-9-11-17(12-10-16)27-18-6-5-13-23-14-18;3-2(4,5)1(6)7/h3-15H,1-2H3;(H,6,7)
InChIKeyDIEFQIZCRLOCHO-UHFFFAOYSA-N
XLogP5.28
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 53385121) is N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is CN(C(=O)c1cn(C)c2ccccc12)c1ccc(Oc2cccnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DIEFQIZCRLOCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2.C2HF3O2/c1-24-15-20(19-7-3-4-8-21(19)24)22(26)25(2)16-9-11-17(12-10-16)27-18-6-5-13-23-14-18;3-2(4,5)1(6)7/h3-15H,1-2H3;(H,6,7).
What are the key properties of N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid?
N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 471.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-N-(4-pyridin-3-yloxyphenyl)indole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).